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Chemical ID: 5930272
Chemical ID:
5930272
Name [?]:
[4-[9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] butanoate
SMILES [?]:
CCCC(=O)Oc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C25H33N3O2/c1-7-10-21(29)30-19-14-12-18(13-15-19)22-23(27-25(5,6)17-24(2,3)4)28-16-9-8-11-20(28)26-22/h8-9,11-16,27H,7,10,17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,29,30,24,25,2,18,17,3,19,9,11,8,12,16,26,10,7,20,4,13,14,27,23,21,22,15,5,6/E:(2,3,4)(5,6)(12,13)(14,15)/rA:30nCCCCOOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s14;s22;s23;s23;s23;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9891 |
Area: | 619.657 |
Solvation: | -2.50238 |
Coulombic: | -44.1451 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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